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HEAS Data Platform · Materials Science Database

ErSiNi2

Alexandria ALEX

Alex-ID: agm005735892 · Space group: Cmcm (#63)

Alexandria Database API

Basic Information

Formula
ErSiNi2
Alex-ID
agm005735892
Elements
3
Sites
16
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
247.97
ų
Cell a
4.0690
Å
Cell b
7.6019
Å
Cell c
8.3201
Å
α angle
90.00
°
β angle
90.00
°
γ angle
105.52
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ErSiNi2
Er
4.00 · 25.0%
Si
4.00 · 25.0%
Ni
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0964
eV/atom
Formation energy
-0.6508
eV/atom
Corrected total energy
-96.6277
eV
Raw total energy
-96.6277
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0322
eV
DOS at Fermi level
14.1568
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_7722_spg63

Decomposition

ErSiNi2

Computed at

2023-07-13 13:07:26.699909

Citation

Alexandria website
https://alexandria.icams.rub.de/
Attribution

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005735892).

Reference

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX 
@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data 
# CIF generated by HEAS from Alexandria entry agm005735892
data_agm005735892
_cell_length_a     4.06897
_cell_length_b     7.60190
_cell_length_c     8.32010
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  105.52320
_cell_volume       247.96874
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  Er1 Er 0.50000 0.00000 0.50000 1.00000
  Er2 Er 0.50000 0.00000 0.00000 1.00000
  Er3 Er 0.70098 0.40196 0.25000 1.00000
  Er4 Er 0.29902 0.59804 0.75000 1.00000
  Si1 Si 0.84854 0.69708 0.51251 1.00000
  Si2 Si 0.15146 0.30292 0.01251 1.00000
  Si3 Si 0.84854 0.69708 0.98749 1.00000
  Si4 Si 0.15146 0.30292 0.48749 1.00000
  Ni1 Ni 0.10103 0.20206 0.75000 1.00000
  Ni2 Ni 0.06648 0.13296 0.25000 1.00000
  Ni3 Ni 0.89897 0.79794 0.25000 1.00000
  Ni4 Ni 0.93352 0.86704 0.75000 1.00000
  Ni5 Ni 0.31261 0.62522 0.39689 1.00000
  Ni6 Ni 0.68739 0.37478 0.60311 1.00000
  Ni7 Ni 0.68739 0.37478 0.89689 1.00000
  Ni8 Ni 0.31261 0.62522 0.10311 1.00000
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